(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide

C25H27FN4O6 — CID 170314519

IUPAC(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
SMILESCOC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4ccc(C)cc4F)c(=O)c(O)c2C3=O)C1
InChIInChI=1S/C25H27FN4O6/c1-13-4-5-15(17(26)8-13)10-27-23(33)16-11-30-18-12-29(24(34)20(30)22(32)21(16)31)14(2)6-7-25(18)9-19(35-3)28-36-25/h4-5,8,11,14,18,32H,6-7,9-10,12H2,1-3H3,(H,27,33)/t14-,18+,25-/m0/s1
InChIKeyFXNWENNRUJOHAD-ZEZBYCSMSA-N
MW498.51 g/mol
LogP2.23
Rot. Bonds3

About (1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide

(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide (PubChem CID 170314519) has the molecular formula C25H27FN4O6 and a molecular weight of 498.51 g/mol. Its IUPAC name is (1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide.

Molecular Properties

Compound Name(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
PubChem CID170314519
Molecular FormulaC25H27FN4O6
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
SMILESCOC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4ccc(C)cc4F)c(=O)c(O)c2C3=O)C1
InChIInChI=1S/C25H27FN4O6/c1-13-4-5-15(17(26)8-13)10-27-23(33)16-11-30-18-12-29(24(34)20(30)22(32)21(16)31)14(2)6-7-25(18)9-19(35-3)28-36-25/h4-5,8,11,14,18,32H,6-7,9-10,12H2,1-3H3,(H,27,33)/t14-,18+,25-/m0/s1
InChIKeyFXNWENNRUJOHAD-ZEZBYCSMSA-N
XLogP2.23
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide with MolForge

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Related Compounds

(1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-3'-(trideuteriomethoxy)spiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314883
(1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-10-(fluoromethyl)-6-hydroxy-3'-methoxy-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 170314681
(1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-3'-methoxy-10-methyl-5,8-dioxo-6-phenylmethoxyspiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 169314725
(1R,10R,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-6-hydroxy-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 170314680
[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-methoxyethyl carbonate;molecular hydrogen
CID 176979756
[(1R,10S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl 2-(2-methoxyethoxy)ethyl carbonate
CID 176979697
[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen
CID 176979771
[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl] 5-methylhexanoate;molecular hydrogen
CID 176979827
(1'R,5R,10'S)-N-[(2-fluoro-4-methylphenyl)methyl]-6'-hydroxy-4-[(4-methoxyphenyl)methyl]-3,10'-dimethyl-5',8'-dioxospiro[1,2,4-oxadiazole-5,13'-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene]-4'-carboxamide
CID 174147956
(1R,10S,13S)-N-[(2,4-difluorophenyl)methyl]-6-(hydroxymethoxy)-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 176979964
(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-(fluoromethyl)-6-hydroxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 170314513
(1R,10S,13S)-N-[(2,6-difluoro-4-methylphenyl)methyl]-3'-ethyl-6-hydroxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide
CID 170314621

Frequently Asked Questions

What is the IUPAC name of (1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?
The IUPAC name of (1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide (CID 170314519) is (1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide.
What is the SMILES notation for (1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?
The canonical SMILES for (1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide is COC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4ccc(C)cc4F)c(=O)c(O)c2C3=O)C1.
What is the InChIKey of (1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?
The InChIKey is FXNWENNRUJOHAD-ZEZBYCSMSA-N. The full InChI is InChI=1S/C25H27FN4O6/c1-13-4-5-15(17(26)8-13)10-27-23(33)16-11-30-18-12-29(24(34)20(30)22(32)21(16)31)14(2)6-7-25(18)9-19(35-3)28-36-25/h4-5,8,11,14,18,32H,6-7,9-10,12H2,1-3H3,(H,27,33)/t14-,18+,25-/m0/s1.
What are the key properties of (1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide?
(1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,13S)-N-[(2-fluoro-4-methylphenyl)methyl]-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxamide is sourced from PubChem (CID 170314519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).